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checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) exp_324

No syntax errors found.                               CIF dictionary
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Structure factor report

Datablock: exp_324
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=11.49946(14) b=13.43359(17) c=23.3392(3)
alpha=90 beta=90 gamma=90
Temperature: 293 K
Calculated Reported
Volume 3605.42(8) 3605.42(7)
Space group P b c a P b c a
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C6 H24 Co N6, 3(I), H2 O 3(I), C6 H24 Co N6, 1(H2 O1)
Sum formula C6 H26 Co I3 N6 O C6 H26 Co I3 N6 O
Mr 637.96 637.96
Dx,g cm-3 2.351 2.351
Z 8 8
Mu (mm-1) 6.088 6.088
F000 2384.0 2384.0
F000' 2376.12
h,k,lmax 16,19,33 16,19,33
Nref 5626 5578
Tmin,Tmax 0.052,0.111 0.708,0.801
Tmin' 0.014
Correction method= # Reported T Limits: Tmin=0.708 Tmax=0.801 AbsCorr = ANALYTICAL
Data completeness= 0.991 Theta(max)= 30.760
R(reflections)= 0.0283( 5091) wR2(reflections)= 0.0595( 5578)
S = 1.170 Npar= 171

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O1A --H1AA . Please Check PLAT480_ALERT_4_B Long H...A H-Bond Reported H6D ..N2 . 3.08 Ang.
Alert level C PLAT420_ALERT_2_C D-H Without Acceptor N5 --H5A . Please Check PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C ..O1 . 2.70 Ang.
And 2 other PLAT480 Alerts

PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C ..O1A . 2.68 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3D ..O1A . 2.64 Ang.

PLAT481_ALERT_4_C Long D...A H-Bond Reported C6 ..N2 3.90 Ang. PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 4.086 Check PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.67A From I3 1.56 eA-3 PLAT972_ALERT_2_C Check Calcd Resid. Dens. 0.59A From I3 -1.87 eA-3 PLAT972_ALERT_2_C Check Calcd Resid. Dens. 0.66A From I3 -1.61 eA-3 PLAT977_ALERT_2_C Check Negative Difference Density on H3B -0.33 eA-3
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 16 Report PLAT012_ALERT_1_G No _shelx_res_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size .. 0.65 mm PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 9.38 Why ? PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6 ) 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 5 ) 1.61 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 6 ) 1.39 Check PLAT417_ALERT_2_G Short Inter D-H..H-D H1B ..H1F . 1.98 Ang. x,y,z = 1_555 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 Note PLAT794_ALERT_5_G Tentative Bond Valency for Co1 (III) . 3.33 Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 48 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

checkCIF publication errors

Alert level A PUBL004_ALERT_1_A The contact author's name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. 'Acta Crystallographica Section C' PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English.
7 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

Validation response form

Please find below a validation response form (VRF) that can be filled in and pasted into your CIF.

# start Validation Reply Form
PROBLEM: The contact author's name and address are missing,
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
PROBLEM: _publ_requested_journal is missing
PROBLEM: _publ_section_title is missing. Title of paper.
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
PROBLEM: _publ_author_address is missing. Author(s) address(es).
PROBLEM: _publ_section_abstract is missing.
# end Validation Reply Form
If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 05/12/2020; check.def file version of 05/12/2020
Datablock exp_324 - ellipsoid plot

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